2022 Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation for Solvents and Inorganic Materials

Chairs

Andrea Browning, Schrodinger, Inc.
Mayank Agrawal, Brown University

Co-Chairs

Steven G. Arturo, The Dow Chemical Company
Sukrit Mukhopadhyay, The Dow Chemical Company
Christopher Muhich, Arizona State University

Presentations

12:30 PM

(482a) Mechanochemical Degradation Pathways of Protective Oxide Surfaces: Development of an Ab-Initio Informed Multiscale Corrosion Model
Jeremy Scher, Tae Wook Heo, Yue Hao, Matthew Kroonblawd

01:00 PM

(482b) Molecular Insights into NMR Relaxation of Gd(III)-Based Contrast Agents for MRI Applications
Thiago Jose Pinheiro Dos Santos, Arjun Valiya Parambathu, Dilip Asthagiri, Philip Singer, Walter Chapman

01:20 PM

(482c) Interface Force-Field (IFF) Parameterization of Ti3C2TX Mxenes
ISAAC Armstrong, Vikas Varshney, Hendrik Heinz

01:40 PM

(482d) Molecular Characterization of High Ionic Conductivity in Fluoroether Lithium Metal Battery Electrolytes
Yuxi Chen, Elizabeth Lee, Juan J. de Pablo

02:00 PM

(482e) Ab Initio Study on the Reaction Kinetics of Ethylene Glycol Decomposition on Pt (111) and Pt3sc (111).
Shedrack G. Akpe, Hyung Chul Ham

02:20 PM

(482f) Oxidation Rate and Leaching of Flame-Made Nanosilver By Reactive Molecular Dynamics
Eirini Goudeli, Diego Chaparro

02:40 PM

(482g) Molecular Dynamic Insights on the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine Based Deep Eutectic Solvents
Nikhil Kumar, Tamal Banerjee